1-[2-(1H-imidazol-5-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea

C19H18N6O2S — CID 89034380

IUPAC1-[2-(1H-imidazol-5-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea
SMILESCOc1cncc(-c2ccc3nc(NC(=O)NCCc4cnc[nH]4)sc3c2)c1
InChIInChI=1S/C19H18N6O2S/c1-27-15-6-13(8-20-10-15)12-2-3-16-17(7-12)28-19(24-16)25-18(26)22-5-4-14-9-21-11-23-14/h2-3,6-11H,4-5H2,1H3,(H,21,23)(H2,22,24,25,26)
InChIKeyWZPLCQSBXZINOK-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.45
Rot. Bonds6

About 1-[2-(1H-imidazol-5-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea

1-[2-(1H-imidazol-5-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea (PubChem CID 89034380) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 1-[2-(1H-imidazol-5-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(1H-imidazol-5-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea
PubChem CID89034380
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name1-[2-(1H-imidazol-5-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea
SMILESCOc1cncc(-c2ccc3nc(NC(=O)NCCc4cnc[nH]4)sc3c2)c1
InChIInChI=1S/C19H18N6O2S/c1-27-15-6-13(8-20-10-15)12-2-3-16-17(7-12)28-19(24-16)25-18(26)22-5-4-14-9-21-11-23-14/h2-3,6-11H,4-5H2,1H3,(H,21,23)(H2,22,24,25,26)
InChIKeyWZPLCQSBXZINOK-UHFFFAOYSA-N
XLogP3.45
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-imidazol-5-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-[2-(1H-imidazol-5-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea (CID 89034380) is 1-[2-(1H-imidazol-5-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(1H-imidazol-5-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-[2-(1H-imidazol-5-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea is COc1cncc(-c2ccc3nc(NC(=O)NCCc4cnc[nH]4)sc3c2)c1.
What is the InChIKey of 1-[2-(1H-imidazol-5-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is WZPLCQSBXZINOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-27-15-6-13(8-20-10-15)12-2-3-16-17(7-12)28-19(24-16)25-18(26)22-5-4-14-9-21-11-23-14/h2-3,6-11H,4-5H2,1H3,(H,21,23)(H2,22,24,25,26).
What are the key properties of 1-[2-(1H-imidazol-5-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea?
1-[2-(1H-imidazol-5-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 394.46 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-imidazol-5-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 89034380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).